4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide

C30H32FN3O3S — CID 23935315

IUPAC4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1cccc(CN(Cc2ccc(C(=O)NCC(C)C)cc2)c2nc(-c3ccc(F)cc3)cs2)c1OC
InChIInChI=1S/C30H32FN3O3S/c1-20(2)16-32-29(35)23-10-8-21(9-11-23)17-34(18-24-6-5-7-27(36-3)28(24)37-4)30-33-26(19-38-30)22-12-14-25(31)15-13-22/h5-15,19-20H,16-18H2,1-4H3,(H,32,35)
InChIKeyBCQVTCPOONWBAT-UHFFFAOYSA-N
MW533.67 g/mol
LogP6.56
Rot. Bonds11

About 4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide

4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 23935315) has the molecular formula C30H32FN3O3S and a molecular weight of 533.67 g/mol. Its IUPAC name is 4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
PubChem CID23935315
Molecular FormulaC30H32FN3O3S
Molecular Weight533.67 g/mol
Exact Mass533.21
IUPAC Name4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1cccc(CN(Cc2ccc(C(=O)NCC(C)C)cc2)c2nc(-c3ccc(F)cc3)cs2)c1OC
InChIInChI=1S/C30H32FN3O3S/c1-20(2)16-32-29(35)23-10-8-21(9-11-23)17-34(18-24-6-5-7-27(36-3)28(24)37-4)30-33-26(19-38-30)22-12-14-25(31)15-13-22/h5-15,19-20H,16-18H2,1-4H3,(H,32,35)
InChIKeyBCQVTCPOONWBAT-UHFFFAOYSA-N
XLogP6.56
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone
CID 23994532
4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide
CID 23798248
4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 23792025
3-[[4-[[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23829153
4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 11546915
3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 67489195
(2R)-N-[(4-fluorophenyl)methyl]-2-(2-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]anilino)propanamide
CID 93307170
2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 23880618
2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23849178
2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid
CID 23879499
4-fluoro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)benzamide
CID 1172758
2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 23850668

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide (CID 23935315) is 4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide is COc1cccc(CN(Cc2ccc(C(=O)NCC(C)C)cc2)c2nc(-c3ccc(F)cc3)cs2)c1OC.
What is the InChIKey of 4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is BCQVTCPOONWBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3S/c1-20(2)16-32-29(35)23-10-8-21(9-11-23)17-34(18-24-6-5-7-27(36-3)28(24)37-4)30-33-26(19-38-30)22-12-14-25(31)15-13-22/h5-15,19-20H,16-18H2,1-4H3,(H,32,35).
What are the key properties of 4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide?
4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 533.67 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 23935315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).